CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-553.830406
Energy at 298.15K
HF Energy	-553.830406
Nuclear repulsion energy	222.285640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	29.35
2	A'	3075	2950	33.52
3	A'	3058	2934	19.00
4	A'	3052	2928	16.85
5	A'	3046	2923	7.79
6	A'	2702	2592	18.28
7	A'	1565	1502	9.76
8	A'	1551	1488	5.31
9	A'	1542	1480	0.59
10	A'	1531	1469	3.92
11	A'	1458	1399	6.29
12	A'	1403	1346	3.63
13	A'	1371	1316	11.06
14	A'	1298	1246	17.12
15	A'	1151	1105	6.74
16	A'	1069	1025	2.04
17	A'	1032	990	1.94
18	A'	944	906	3.53
19	A'	861	826	0.96
20	A'	748	718	3.48
21	A'	398	382	0.99
22	A'	326	312	0.98
23	A'	158	151	1.56
24	A"	3137	3009	48.02
25	A"	3127	3000	16.89
26	A"	3101	2975	3.11
27	A"	3077	2952	1.51
28	A"	1561	1498	10.58
29	A"	1374	1318	0.14
30	A"	1351	1296	0.64
31	A"	1264	1212	1.19
32	A"	1118	1073	0.45
33	A"	959	920	3.50
34	A"	818	785	0.01
35	A"	761	730	8.53
36	A"	250	240	0.02
37	A"	191	183	21.11
38	A"	115	111	2.55
39	A"	100	96	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	1.406	-1.842	0.000
C2	-0.225	-0.995	0.000
C3	0.000	0.527	0.000
C4	-1.334	1.297	0.000
C5	-1.111	2.820	0.000
H6	0.931	-3.103	0.000
H7	-0.790	-1.286	0.893
H8	-0.790	-1.286	-0.893
H9	0.585	0.808	-0.886
H10	0.585	0.808	0.886
H11	-1.918	1.010	0.885
H12	-1.918	1.010	-0.885
H13	-2.067	3.357	0.000
H14	-0.545	3.127	0.888
H15	-0.545	3.127	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8379	2.7546	4.1665	5.2980	1.3478	2.4342	2.4342	2.9122	2.9122	4.4680	4.4680	6.2521	5.4115	5.4115
C2	1.8379		1.5385	2.5462	3.9165	2.4045	1.0955	1.0955	2.1663	2.1663	2.7690	2.7690	4.7257	4.2286	4.2286
C3	2.7546	1.5385		1.5402	2.5481	3.7476	2.1699	2.1699	1.0986	1.0986	2.1670	2.1670	3.5046	2.8011	2.8011
C4	4.1665	2.5462	1.5402		1.5388	4.9491	2.7873	2.7873	2.1694	2.1694	1.0991	1.0991	2.1863	2.1812	2.1812
C5	5.2980	3.9165	2.5481	1.5388		6.2654	4.2146	4.2146	2.7768	2.7768	2.1709	2.1709	1.0964	1.0970	1.0970
H6	1.3478	2.4045	3.7476	4.9491	6.2654		2.6566	2.6566	4.0252	4.0252	5.0809	5.0809	7.1220	6.4639	6.4639
H7	2.4342	1.0955	2.1699	2.7873	4.2146	2.6566		1.7852	3.0726	2.5051	2.5584	3.1154	4.8980	4.4200	4.7653
H8	2.4342	1.0955	2.1699	2.7873	4.2146	2.6566	1.7852		2.5051	3.0726	3.1154	2.5584	4.8980	4.7653	4.4200
H9	2.9122	2.1663	1.0986	2.1694	2.7768	4.0252	3.0726	2.5051		1.7729	3.0732	2.5112	3.7837	3.1312	2.5797
H10	2.9122	2.1663	1.0986	2.1694	2.7768	4.0252	2.5051	3.0726	1.7729		2.5112	3.0732	3.7837	2.5797	3.1312
H11	4.4680	2.7690	2.1670	1.0991	2.1709	5.0809	2.5584	3.1154	3.0732	2.5112		1.7702	2.5132	2.5234	3.0843
H12	4.4680	2.7690	2.1670	1.0991	2.1709	5.0809	3.1154	2.5584	2.5112	3.0732	1.7702		2.5132	3.0843	2.5234
H13	6.2521	4.7257	3.5046	2.1863	1.0964	7.1220	4.8980	4.8980	3.7837	3.7837	2.5132	2.5132		1.7769	1.7769
H14	5.4115	4.2286	2.8011	2.1812	1.0970	6.4639	4.4200	4.7653	3.1312	2.5797	2.5234	3.0843	1.7769		1.7767
H15	5.4115	4.2286	2.8011	2.1812	1.0970	6.4639	4.7653	4.4200	2.5797	3.1312	3.0843	2.5234	1.7769	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.016	S1	C2	H7	109.545
S1	C2	H8	109.545	C2	S1	H6	96.805
C2	C3	C4	111.592	C2	C3	H9	109.329
C2	C3	H10	109.329	C3	C2	H7	109.793
C3	C2	H8	109.793	C3	C4	C5	111.699
C3	C4	H11	109.239	C3	C4	H12	109.239
C4	C3	H9	109.454	C4	C3	H10	109.454
C4	C5	H13	111.014	C4	C5	H14	110.568
C4	C5	H15	110.568	C5	C4	H11	109.636
C5	C4	H12	109.636	H7	C2	H8	109.135
H9	C3	H10	107.594	H11	C4	H12	107.287
H13	C5	H14	108.219	H13	C5	H15	108.219
H14	C5	H15	108.154

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B3PW91/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	S	-0.075
2	C	-0.586
3	C	-0.430
4	C	-0.427
5	C	-0.614
6	H	0.132
7	H	0.241
8	H	0.241
9	H	0.229
10	H	0.229
11	H	0.213
12	H	0.213
13	H	0.212
14	H	0.211
15	H	0.211

	x	y	z	Total
	-1.847	0.205	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	8.407	-1.378	0.000
y	-1.378	9.936	0.000
z	0.000	0.000	6.627

<r²>	263.731
(<r²>)^1/2	16.240

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)